ChemSpider 2D Image | Bis(2-methyl-2-propanyl) 3,6-dihydro-1,2-pyridazinedicarboxylate | C14H24N2O4

Bis(2-methyl-2-propanyl) 3,6-dihydro-1,2-pyridazinedicarboxylate

  • Molecular FormulaC14H24N2O4
  • Average mass284.351 Da
  • Monoisotopic mass284.173615 Da
  • ChemSpider ID236770

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2-Pyridazinedicarboxylic acid, 3,6-dihydro-, 1,2-bis(1,1-dimethylethyl) ester
1,2-Pyridazinedicarboxylic acid, 3,6-dihydro-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
13051-19-9 [RN]
3,6-Dihydro-1,2-pyridazinedicarboxylate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) 3,6-dihydro-1,2-pyridazinedicarboxylate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-3,6-dihydro-1,2-pyridazindicarboxylat [German] [ACD/IUPAC Name]
1,2-di-tert-butyl 1,2,3,6-tetrahydropyridazine-1,2-dicarboxylate
1,2-Pyridazinedicarboxylicacid, 3,6-dihydro-, 1,2-bis(1,1-dimethylethyl) ester
1-[(3S,3aR,9S,10aR,12aR,12bS)-9-(Dimethylamino)-3a,10,10,12b-tetramethyl-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydrobenzo[4,5]cyclohepta[1,2-e]inden-3-yl]ethanone [ACD/IUPAC Name]
13078-74-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC109949 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 331.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 154.1±28.7 °C
Index of Refraction: 1.496
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 26.04
ACD/KOC (pH 5.5): 358.89
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 26.04
ACD/KOC (pH 7.4): 358.89
Polar Surface Area: 59 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 256.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000327  (Modified Grain method)
    Subcooled liquid VP: 0.00108 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.01
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  992.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.151E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -5.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2443
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1465  (months      )
   Biowin4 (Primary Survey Model) :   3.1306  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0557
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6969
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 9.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.000366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8137 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.671 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1282
      Log Koc:  3.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.059E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.067E+011  years  
  Kb Half-Life at pH 7: 1.067E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.008 (BCF = 101.8)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+004  hours   (759.1 days)
    Half-Life from Model Lake : 1.989E+005  hours   (8287 days)

 Removal In Wastewater Treatment:
    Total removal:              13.50  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0261          0.974        1000       
   Water     14              1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  1.26            1.3e+004     0          
     Persistence Time: 1.67e+003 hr




                    

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